2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide

C13H19ClN2O2S — CID 81180397

IUPAC2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)S(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H19ClN2O2S/c1-4-8(2)16-13(17)9(3)19(18)12-7-10(14)5-6-11(12)15/h5-9H,4,15H2,1-3H3,(H,16,17)
InChIKeyIFBOGKLIDMIITO-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.33
Rot. Bonds5

About 2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide

2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide (PubChem CID 81180397) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide
PubChem CID81180397
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)S(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H19ClN2O2S/c1-4-8(2)16-13(17)9(3)19(18)12-7-10(14)5-6-11(12)15/h5-9H,4,15H2,1-3H3,(H,16,17)
InChIKeyIFBOGKLIDMIITO-UHFFFAOYSA-N
XLogP2.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-pentan-3-ylsulfinylaniline
CID 81181297
2-(2-amino-5-chlorophenoxy)-N-butan-2-ylpropanamide
CID 62304828
2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide
CID 81174970
2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81180589
2-(2-amino-4-chlorophenyl)sulfinyl-N-methylpropanamide
CID 81175189
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 60718359
2-(2-amino-5-chlorophenoxy)-N-butan-2-ylacetamide
CID 62305337
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
2-(4-amino-2-fluorophenyl)sulfinyl-N-pentan-2-ylpropanamide
CID 81192671
2-(2-amino-5-chlorophenyl)sulfinyl-N-methylacetamide
CID 81180842
2-(2-amino-5-bromophenyl)sulfinyl-N-methylpropanamide
CID 81206667
2-amino-5-chloro-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 93081140

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide?
The IUPAC name of 2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide (CID 81180397) is 2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)S(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide?
The InChIKey is IFBOGKLIDMIITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-4-8(2)16-13(17)9(3)19(18)12-7-10(14)5-6-11(12)15/h5-9H,4,15H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide?
2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide has a molecular weight of 302.83 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide is sourced from PubChem (CID 81180397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).